ITR/AP: Collaborative Research - Synthesis of High Performance Algorithms for Electronic Structure Calculations

Ponnuswamy Sadayappan of Ohio State is supported by the Chemistry Division under the Information Technology Research (ITR) program to develop program synthesis tools that will facilitate high-performance parallel programming for electronic structure calculations. Co-PI's include Gerald Baumgartner and Russ Pitzer of Ohio State, Jagannathan Ramanujam of Louisiana State, and Marcel Nooijen of Princeton, (the latter two via collaborative proposals CHE-0121706 and CHE-0121383). This team of computer scientists and computational chemists will develop a tensor contraction engine that can synthesize efficient parallel code in Fortran or C from an input specification expressed in a high-level notation, for a number of target architectures. This tool will be made freely available to other developers of quantum chemistry software.

The development of high-performance parallel programs for scientific applications is complicated by the effects of algorithm choice on memory access costs and communication overhead. Currently available tools for software development and performance modeling/optimization do not provide adequate support to developers of scientific code. This research will provide a novel approach to the automated synthesis of high-performance parallel programs, with the particular emphasis on electronic structure codes widely employed in chemistry, physics, and materials science.